A1A3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.46Å | 1.45Å | |
| N01 | C01 | sing | 1.35Å | 1.44Å | |
| N02 | C03 | sing | 1.47Å | 1.45Å | |
| N03 | C06 | sing | 1.39Å | 1.45Å | |
| N03 | C11 | sing | 1.46Å | 1.46Å | |
| N03 | C05 | sing | 1.37Å | 1.44Å | |
| N04 | C07 | doub | 1.32Å | 1.33Å | Aromatic |
| N04 | C06 | sing | 1.33Å | 1.32Å | Aromatic |
| N05 | C08 | doub | 1.34Å | 1.33Å | Aromatic |
| N05 | C07 | sing | 1.31Å | 1.33Å | Aromatic |
| N06 | C10 | sing | 1.35Å | 1.31Å | Aromatic |
| N06 | C09 | sing | 1.38Å | 1.34Å | Aromatic |
| N07 | C08 | sing | 1.35Å | 1.45Å | Aromatic |
| N07 | C10 | doub | 1.30Å | 1.34Å | Aromatic |
| C01 | C04 | sing | 1.46Å | 1.51Å | |
| C01 | O01 | doub | 1.22Å | 1.18Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | doub | 1.34Å | 1.31Å | |
| C04 | S01 | sing | 1.76Å | 1.82Å | |
| C06 | C09 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.41Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C12 | S01 | sing | 1.82Å | 1.81Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H04 | sing | 1.09Å | 1.10Å | |
| C03 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H08 | sing | 1.08Å | 1.08Å | |
| C07 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H01 | sing | 0.97Å | 1.00Å | |
| N02 | H07 | sing | 1.01Å | 1.00Å | |
| N02 | H1 | sing | 1.01Å | 1.00Å | |
| N06 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C01 | 118.5° | 120.0° |
| N01 | C02 | C03 | 108.9° | 109.4° |
| N01 | C02 | H02 | 109.6° | 109.4° |
| N01 | C02 | H03 | 109.6° | 109.5° |
| C02 | N01 | H01 | 120.8° | 120.0° |
| N01 | C01 | C04 | 118.9° | 120.0° |
| N01 | C01 | O01 | 120.3° | 120.0° |
| C01 | N01 | H01 | 120.8° | 120.0° |
| N02 | C03 | C02 | 108.2° | 109.4° |
| N02 | C03 | H04 | 109.8° | 109.4° |
| N02 | C03 | H05 | 109.8° | 109.5° |
| C03 | N02 | H07 | 109.5° | 111.1° |
| C03 | N02 | H1 | 109.5° | 110.9° |
| C06 | N03 | C11 | 116.4° | 118.6° |
| C06 | N03 | C05 | 119.8° | 118.6° |
| N03 | C06 | N04 | 117.2° | 120.8° |
| N03 | C06 | C09 | 122.2° | 120.7° |
| C11 | N03 | C05 | 123.8° | 122.7° |
| N03 | C11 | C12 | 112.3° | 108.8° |
| N03 | C11 | H13 | 108.8° | 109.4° |
| N03 | C11 | H12 | 108.7° | 109.8° |
| N03 | C05 | C04 | 121.8° | 124.8° |
| N03 | C05 | H08 | 119.1° | 117.6° |
| C07 | N04 | C06 | 121.2° | 121.1° |
| N04 | C07 | N05 | 121.8° | 122.6° |
| N04 | C07 | H09 | 119.1° | 118.7° |
| N04 | C06 | C09 | 120.6° | 118.5° |
| C08 | N05 | C07 | 120.5° | 120.6° |
| N05 | C08 | N07 | 136.1° | 134.6° |
| N05 | C08 | C09 | 119.2° | 118.6° |
| N05 | C07 | H09 | 119.1° | 118.7° |
| C10 | N06 | C09 | 115.4° | 107.2° |
| N06 | C10 | N07 | 107.7° | 110.1° |
| N06 | C10 | H11 | 126.2° | 124.9° |
| C10 | N06 | H10 | 122.3° | 126.5° |
| N06 | C09 | C06 | 139.4° | 135.3° |
| N06 | C09 | C08 | 103.9° | 106.0° |
| C09 | N06 | H10 | 122.3° | 126.4° |
| C08 | N07 | C10 | 108.4° | 109.8° |
| N07 | C08 | C09 | 104.7° | 106.8° |
| N07 | C10 | H11 | 126.2° | 125.0° |
| C04 | C01 | O01 | 120.8° | 120.0° |
| C01 | C04 | C05 | 117.0° | 119.3° |
| C01 | C04 | S01 | 116.9° | 119.3° |
| C03 | C02 | H02 | 109.6° | 109.4° |
| C03 | C02 | H03 | 109.6° | 109.5° |
| C02 | C03 | H04 | 109.8° | 109.5° |
| C02 | C03 | H05 | 109.8° | 109.5° |
| C05 | C04 | S01 | 122.1° | 121.3° |
| C04 | C05 | H08 | 119.1° | 117.6° |
| C04 | S01 | C12 | 101.7° | 102.2° |
| C06 | C09 | C08 | 116.7° | 118.7° |
| C11 | C12 | S01 | 107.4° | 107.7° |
| C12 | C11 | H13 | 108.8° | 109.6° |
| C12 | C11 | H12 | 108.8° | 109.6° |
| C11 | C12 | H14 | 110.0° | 109.7° |
| C11 | C12 | H15 | 110.0° | 109.8° |
| S01 | C12 | H14 | 110.0° | 109.8° |
| S01 | C12 | H15 | 110.0° | 109.8° |
| H02 | C02 | H03 | 109.4° | 109.5° |
| H04 | C03 | H05 | 109.5° | 109.5° |
| H13 | C11 | H12 | 109.5° | 109.6° |
| H14 | C12 | H15 | 109.5° | 109.9° |
| H07 | N02 | H1 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | N01 | C01 | H01 | 180.0° | 179.9° |
| N01 | C02 | C03 | N02 | 165.9° | 179.9° |
| C02 | N01 | C01 | C04 | 179.6° | 180.0° |
| C02 | N01 | C01 | O01 | 0.3° | 0.1° |
| N01 | C02 | C03 | H02 | 119.9° | 119.9° |
| N01 | C02 | C03 | H03 | 119.9° | 120.1° |
| N01 | C02 | H02 | H03 | 120.3° | 120.1° |
| N01 | C02 | C03 | H04 | 74.3° | 60.0° |
| N01 | C02 | C03 | H05 | 46.1° | 60.0° |
| N01 | C01 | C04 | O01 | 179.3° | 179.9° |
| C01 | N01 | C02 | C03 | 178.8° | 180.0° |
| N01 | C01 | C04 | C05 | 140.9° | 180.0° |
| N01 | C01 | C04 | S01 | 17.3° | 0.4° |
| C01 | N01 | C02 | H02 | 61.3° | 60.1° |
| C01 | N01 | C02 | H03 | 58.9° | 59.9° |
| N02 | C03 | C02 | H04 | 119.8° | 120.0° |
| N02 | C03 | C02 | H05 | 119.8° | 120.0° |
| N02 | C03 | C02 | H02 | 74.2° | 60.0° |
| N02 | C03 | C02 | H03 | 46.0° | 60.0° |
| N02 | C03 | H04 | H05 | 120.6° | 120.1° |
| C03 | N02 | H07 | H1 | 120.0° | 123.9° |
| C06 | N03 | C11 | C05 | 178.5° | 180.0° |
| N03 | C06 | N04 | C07 | 180.0° | 179.9° |
| N03 | C06 | N04 | C09 | 179.8° | 179.9° |
| N03 | C06 | C09 | N06 | 0.5° | 0.1° |
| C06 | N03 | C05 | C04 | 174.3° | 161.9° |
| N03 | C06 | C09 | C08 | 179.8° | 180.0° |
| C06 | N03 | C11 | C12 | 140.7° | 127.7° |
| C06 | N03 | C05 | H08 | 5.7° | 17.9° |
| C06 | N03 | C11 | H13 | 98.9° | 112.6° |
| C06 | N03 | C11 | H12 | 20.3° | 7.7° |
| C11 | N03 | C06 | N04 | 17.0° | 91.3° |
| C11 | N03 | C05 | C04 | 7.2° | 18.1° |
| C11 | N03 | C06 | C09 | 163.2° | 88.6° |
| N03 | C11 | C12 | H13 | 120.4° | 119.6° |
| N03 | C11 | C12 | H12 | 120.4° | 120.1° |
| N03 | C11 | C12 | S01 | 62.5° | 63.9° |
| C11 | N03 | C05 | H08 | 172.8° | 162.0° |
| N03 | C11 | H13 | H12 | 118.7° | 120.5° |
| N03 | C11 | C12 | H14 | 177.8° | 55.7° |
| N03 | C11 | C12 | H15 | 57.2° | 176.5° |
| C05 | N03 | C06 | N04 | 161.6° | 88.7° |
| N03 | C05 | C04 | C01 | 175.4° | 179.1° |
| N03 | C05 | C04 | H08 | 180.0° | 179.9° |
| N03 | C05 | C04 | S01 | 18.4° | 1.3° |
| C05 | N03 | C06 | C09 | 18.2° | 91.3° |
| C05 | N03 | C11 | C12 | 37.8° | 52.3° |
| C05 | N03 | C11 | H13 | 82.6° | 67.3° |
| C05 | N03 | C11 | H12 | 158.2° | 172.3° |
| N04 | C07 | N05 | C08 | 1.1° | 0.0° |
| N04 | C07 | N05 | H09 | 180.0° | 179.9° |
| C07 | N04 | C06 | C09 | 0.3° | 0.0° |
| C06 | N04 | C07 | N05 | 0.8° | 0.0° |
| N04 | C06 | C09 | N06 | 179.8° | 180.0° |
| N04 | C06 | C09 | C08 | 0.1° | 0.1° |
| C06 | N04 | C07 | H09 | 179.1° | 179.9° |
| N05 | C08 | C09 | N06 | 179.8° | 180.0° |
| N05 | C08 | N07 | C09 | 179.3° | 180.0° |
| N05 | C08 | N07 | C10 | 179.6° | 179.8° |
| N05 | C08 | C09 | C06 | 0.4° | 0.1° |
| C08 | N05 | C07 | H09 | 178.8° | 179.9° |
| C07 | N05 | C08 | N07 | 179.9° | 180.0° |
| C07 | N05 | C08 | C09 | 0.9° | 0.0° |
| C10 | N06 | C09 | H10 | 180.0° | 180.0° |
| N06 | C10 | N07 | C08 | 0.1° | 0.2° |
| N06 | C10 | N07 | H11 | 180.0° | 179.7° |
| C10 | N06 | C09 | C06 | 179.9° | 180.0° |
| C10 | N06 | C09 | C08 | 0.3° | 0.1° |
| N06 | C09 | C08 | N07 | 0.4° | 0.0° |
| C09 | N06 | C10 | N07 | 0.1° | 0.2° |
| N06 | C09 | C06 | C08 | 179.7° | 179.9° |
| C09 | N06 | C10 | H11 | 179.9° | 180.0° |
| N07 | C08 | C09 | C06 | 179.8° | 179.9° |
| C08 | N07 | C10 | H11 | 179.8° | 180.0° |
| C10 | N07 | C08 | C09 | 0.3° | 0.1° |
| N07 | C10 | N06 | H10 | 179.9° | 179.8° |
| C01 | C04 | C05 | S01 | 157.0° | 179.7° |
| C01 | C04 | S01 | C12 | 147.9° | 164.1° |
| C01 | C04 | C05 | H08 | 4.6° | 0.8° |
| C04 | C01 | N01 | H01 | 0.4° | 0.1° |
| O01 | C01 | C04 | C05 | 39.8° | 0.0° |
| O01 | C01 | C04 | S01 | 162.0° | 179.7° |
| O01 | C01 | N01 | H01 | 179.7° | 180.0° |
| C03 | C02 | H02 | H03 | 120.3° | 120.0° |
| C02 | C03 | H04 | H05 | 120.6° | 120.0° |
| C03 | C02 | N01 | H01 | 1.2° | 0.0° |
| C02 | C03 | N02 | H07 | 180.0° | 56.1° |
| C02 | C03 | N02 | H1 | 60.0° | 180.0° |
| C05 | C04 | S01 | C12 | 9.1° | 16.2° |
| C04 | S01 | C12 | C11 | 46.7° | 45.9° |
| S01 | C04 | C05 | H08 | 161.6° | 178.8° |
| C04 | S01 | C12 | H14 | 166.4° | 73.5° |
| C04 | S01 | C12 | H15 | 72.9° | 165.5° |
| C06 | C09 | N06 | H10 | 0.0° | 0.0° |
| C08 | C09 | N06 | H10 | 179.7° | 179.9° |
| C11 | C12 | S01 | H14 | 119.7° | 119.5° |
| C11 | C12 | S01 | H15 | 119.7° | 119.6° |
| C12 | C11 | H13 | H12 | 118.7° | 120.3° |
| C11 | C12 | H14 | H15 | 120.9° | 120.8° |
| S01 | C12 | C11 | H13 | 57.9° | 55.7° |
| S01 | C12 | C11 | H12 | 177.1° | 176.0° |
| S01 | C12 | H14 | H15 | 121.0° | 120.9° |
| H11 | C10 | N06 | H10 | 0.1° | 0.1° |
| H02 | C02 | C03 | H04 | 45.6° | 59.9° |
| H02 | C02 | C03 | H05 | 166.0° | 179.9° |
| H02 | C02 | N01 | H01 | 118.7° | 120.0° |
| H03 | C02 | C03 | H04 | 165.8° | 180.0° |
| H03 | C02 | C03 | H05 | 73.8° | 60.0° |
| H03 | C02 | N01 | H01 | 121.1° | 120.0° |
| H04 | C03 | N02 | H07 | 60.2° | 63.9° |
| H04 | C03 | N02 | H1 | 59.8° | 60.1° |
| H05 | C03 | N02 | H07 | 60.2° | 176.1° |
| H05 | C03 | N02 | H1 | 179.8° | 60.0° |
| H13 | C11 | C12 | H14 | 61.8° | 175.3° |
| H13 | C11 | C12 | H15 | 177.6° | 63.9° |
| H12 | C11 | C12 | H14 | 57.4° | 64.4° |
| H12 | C11 | C12 | H15 | 63.2° | 56.5° |
